Ceilidh ... Re^4: imaginary frequency along H-bond, how to get rid of it?

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

Re^4: imaginary frequency along H-bond, how to get rid of it?

Thank you for your kind attention and assistance, problem solved (post updated).

On Sat Jul 11 '15 8:39pm, Pedro Silva wrote
-------------------------------------------
>Such small imaginary frequencies are common in DFT. Often they are simply numerical artifacts arising from the discontinuous nature of the integration grids. I would not worry about them.

>Pedro S

Mon Aug 24 '15 3:26pm

This message read 434 times